3-(1,3-benzothiazol-2-yl)thiophen-2-amine

• ChemBase ID: 91875
• Molecular Formular: C11H8N2S2
• Molecular Mass: 232.32462
• Monoisotopic Mass: 232.01289027
• SMILES: s1ccc(c1N)c1nc2c(cccc2)s1
• Canonical SMILES: Nc1sccc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H8N2S2/c12-10-7(5-6-14-10)11-13-8-3-1-2-4-9(8)15-11/h1-6H,12H2
• InChIKey: AFQFOWKPQKIMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)thiophen-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)thiophen-2-amine
• Synonyms: 3-(1,3-Benzothiazol-2-yl)thiophen-2-amine; 2-(2-Aminothien-3-yl)-1,3-benzothiazole; 3-(1,3-benzothiazol-2-yl)thiophen-2-amine

Database IDs

• CAS Number: 306936-47-0
• MDL Number: MFCD02180788
• PubChem SID: 162078573
• PubChem CID: 2735416

CALCULATED PROPERTIES

• Acid pKa: 19.701002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.255663
• LogD (pH = 7.4): 3.2557528
• Log P: 3.255754
• Molar Refractivity: 73.1964 cm^3
• Polarizability: 25.698875 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%